iterations/neb0_image04_iter261_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:41:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.261 0.491- 6 1.64 5 1.64
2 0.557 0.505 0.427- 6 1.63 8 1.64
3 0.284 0.349 0.673- 5 1.64 7 1.64
4 0.239 0.580 0.553- 18 0.97 7 1.66
5 0.326 0.230 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.348 0.447- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.241 0.504 0.701- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.580 0.665 0.401- 15 1.48 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.218 0.215 0.466- 5 1.49
11 0.648 0.291 0.319- 6 1.48
12 0.700 0.339 0.555- 6 1.48
13 0.107 0.508 0.764- 7 1.49
14 0.343 0.563 0.792- 7 1.49
15 0.456 0.738 0.437- 8 1.48
16 0.613 0.689 0.257- 8 1.49
17 0.694 0.715 0.484- 8 1.49
18 0.193 0.665 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466958040 0.261431500 0.490883550
0.557280800 0.504656350 0.427039440
0.284113590 0.348665690 0.672892850
0.239201240 0.580241580 0.553115150
0.325893940 0.230286040 0.568004300
0.598645560 0.348161890 0.447183190
0.241118510 0.504124590 0.700508330
0.580389880 0.665435920 0.401176890
0.343649510 0.105721520 0.648217280
0.218171340 0.214625530 0.465811020
0.648183830 0.291348550 0.319370450
0.700194450 0.339174650 0.555111320
0.106580610 0.507950180 0.764295970
0.342900590 0.562899980 0.791782210
0.456485530 0.738308830 0.437214040
0.612725610 0.689015130 0.257309650
0.694164810 0.715070640 0.484155760
0.193428140 0.665399230 0.546986860
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46695804 0.26143150 0.49088355
0.55728080 0.50465635 0.42703944
0.28411359 0.34866569 0.67289285
0.23920124 0.58024158 0.55311515
0.32589394 0.23028604 0.56800430
0.59864556 0.34816189 0.44718319
0.24111851 0.50412459 0.70050833
0.58038988 0.66543592 0.40117689
0.34364951 0.10572152 0.64821728
0.21817134 0.21462553 0.46581102
0.64818383 0.29134855 0.31937045
0.70019445 0.33917465 0.55511132
0.10658061 0.50795018 0.76429597
0.34290059 0.56289998 0.79178221
0.45648553 0.73830883 0.43721404
0.61272561 0.68901513 0.25730965
0.69416481 0.71507064 0.48415576
0.19342814 0.66539923 0.54698686
position of ions in cartesian coordinates (Angst):
4.66958040 2.61431500 4.90883550
5.57280800 5.04656350 4.27039440
2.84113590 3.48665690 6.72892850
2.39201240 5.80241580 5.53115150
3.25893940 2.30286040 5.68004300
5.98645560 3.48161890 4.47183190
2.41118510 5.04124590 7.00508330
5.80389880 6.65435920 4.01176890
3.43649510 1.05721520 6.48217280
2.18171340 2.14625530 4.65811020
6.48183830 2.91348550 3.19370450
7.00194450 3.39174650 5.55111320
1.06580610 5.07950180 7.64295970
3.42900590 5.62899980 7.91782210
4.56485530 7.38308830 4.37214040
6.12725610 6.89015130 2.57309650
6.94164810 7.15070640 4.84155760
1.93428140 6.65399230 5.46986860
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671813E+03 (-0.1430074E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2673.84214289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82123627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00877246
eigenvalues EBANDS = -271.97368684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.18131547 eV
energy without entropy = 367.17254300 energy(sigma->0) = 367.17839131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3662429E+03 (-0.3550127E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2673.84214289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82123627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00428309
eigenvalues EBANDS = -638.21210763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93840530 eV
energy without entropy = 0.93412221 energy(sigma->0) = 0.93697760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9702842E+02 (-0.9673827E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2673.84214289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82123627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02503891
eigenvalues EBANDS = -735.26128164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09001290 eV
energy without entropy = -96.11505180 energy(sigma->0) = -96.09835920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4258805E+01 (-0.4249546E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2673.84214289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82123627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02930132
eigenvalues EBANDS = -739.52434927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34881811 eV
energy without entropy = -100.37811943 energy(sigma->0) = -100.35858522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8345357E-01 (-0.8342511E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6855603 magnetization
Broyden mixing:
rms(total) = 0.22377E+01 rms(broyden)= 0.22366E+01
rms(prec ) = 0.27514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2673.84214289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82123627
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02918783
eigenvalues EBANDS = -739.60768936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43227169 eV
energy without entropy = -100.46145952 energy(sigma->0) = -100.44200096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8734539E+01 (-0.3123897E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1217703 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2778.23810078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60417679
PAW double counting = 3120.32892013 -3058.76675857
entropy T*S EENTRO = 0.02629240
eigenvalues EBANDS = -631.72973251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69773287 eV
energy without entropy = -91.72402526 energy(sigma->0) = -91.70649700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8601063E+00 (-0.1823417E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0369079 magnetization
Broyden mixing:
rms(total) = 0.48533E+00 rms(broyden)= 0.48524E+00
rms(prec ) = 0.59706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1225 1.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2805.08159466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72322147
PAW double counting = 4758.52704657 -4697.08914481
entropy T*S EENTRO = 0.02624243
eigenvalues EBANDS = -606.02086729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83762661 eV
energy without entropy = -90.86386904 energy(sigma->0) = -90.84637409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4130399E+00 (-0.5504189E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0562677 magnetization
Broyden mixing:
rms(total) = 0.17815E+00 rms(broyden)= 0.17811E+00
rms(prec ) = 0.24569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
2.1146 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2820.95923178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99856103
PAW double counting = 5480.37242133 -5418.94651025
entropy T*S EENTRO = 0.02535357
eigenvalues EBANDS = -590.99265031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42458674 eV
energy without entropy = -90.44994031 energy(sigma->0) = -90.43303793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9165261E-01 (-0.1556325E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0651749 magnetization
Broyden mixing:
rms(total) = 0.57185E-01 rms(broyden)= 0.57107E-01
rms(prec ) = 0.10901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
2.2592 1.1262 1.1262 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2835.46598421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92784441
PAW double counting = 5795.60008076 -5734.22301548
entropy T*S EENTRO = 0.02652450
eigenvalues EBANDS = -577.27585378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33293413 eV
energy without entropy = -90.35945863 energy(sigma->0) = -90.34177563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1440228E-01 (-0.3816538E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0570477 magnetization
Broyden mixing:
rms(total) = 0.35109E-01 rms(broyden)= 0.35098E-01
rms(prec ) = 0.71359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
2.1906 1.7190 1.0432 1.0432 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2842.05470007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24273741
PAW double counting = 5844.36254685 -5783.00684993
entropy T*S EENTRO = 0.02510908
eigenvalues EBANDS = -570.96484487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31853185 eV
energy without entropy = -90.34364093 energy(sigma->0) = -90.32690154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1708766E-02 (-0.1212199E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0519610 magnetization
Broyden mixing:
rms(total) = 0.22417E-01 rms(broyden)= 0.22396E-01
rms(prec ) = 0.48169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
2.3758 2.3758 1.0649 1.0649 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2846.68257636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37030420
PAW double counting = 5816.06074809 -5754.68759096
entropy T*S EENTRO = 0.02468602
eigenvalues EBANDS = -566.48328127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32024061 eV
energy without entropy = -90.34492663 energy(sigma->0) = -90.32846929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3046023E-02 (-0.3077854E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0542124 magnetization
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13487E-01
rms(prec ) = 0.30094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.5313 2.5313 1.1799 1.1799 0.9895 0.7564 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2849.55335404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42769858
PAW double counting = 5782.93499773 -5721.53808945
entropy T*S EENTRO = 0.02535144
eigenvalues EBANDS = -563.69736057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32328664 eV
energy without entropy = -90.34863808 energy(sigma->0) = -90.33173712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3208944E-02 (-0.2276643E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0560682 magnetization
Broyden mixing:
rms(total) = 0.11181E-01 rms(broyden)= 0.11169E-01
rms(prec ) = 0.21041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.9932 2.4170 1.6039 1.1493 1.1493 0.9731 0.7436 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2851.00529266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44473311
PAW double counting = 5769.55661173 -5708.14728403
entropy T*S EENTRO = 0.02484701
eigenvalues EBANDS = -562.27758042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32649558 eV
energy without entropy = -90.35134259 energy(sigma->0) = -90.33477792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 721
total energy-change (2. order) :-0.3803409E-02 (-0.2477952E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0538402 magnetization
Broyden mixing:
rms(total) = 0.57146E-02 rms(broyden)= 0.57036E-02
rms(prec ) = 0.11347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
4.0974 2.4892 2.0932 1.1257 1.1257 0.9497 0.8918 0.7191 0.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2852.95003113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49098706
PAW double counting = 5776.26578184 -5714.85945242
entropy T*S EENTRO = 0.02503830
eigenvalues EBANDS = -560.38009232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33029899 eV
energy without entropy = -90.35533729 energy(sigma->0) = -90.33864509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1937489E-02 (-0.4605297E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0536226 magnetization
Broyden mixing:
rms(total) = 0.49055E-02 rms(broyden)= 0.49039E-02
rms(prec ) = 0.82208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
4.4539 2.4817 2.3804 1.1660 1.1660 1.0506 1.0506 0.9458 0.7323 0.7323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.37884142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48465134
PAW double counting = 5772.29498253 -5710.88569847
entropy T*S EENTRO = 0.02493846
eigenvalues EBANDS = -559.94973859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33223648 eV
energy without entropy = -90.35717494 energy(sigma->0) = -90.34054930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.2370583E-02 (-0.7740402E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0546214 magnetization
Broyden mixing:
rms(total) = 0.32998E-02 rms(broyden)= 0.32963E-02
rms(prec ) = 0.53062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
5.6490 2.7247 2.1374 1.8284 1.0826 1.0826 0.9658 0.9658 0.9394 0.7277
0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.57386213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47931713
PAW double counting = 5771.03002344 -5709.62003961
entropy T*S EENTRO = 0.02500840
eigenvalues EBANDS = -559.75252395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33460706 eV
energy without entropy = -90.35961546 energy(sigma->0) = -90.34294319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1047747E-02 (-0.1718680E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0546866 magnetization
Broyden mixing:
rms(total) = 0.32809E-02 rms(broyden)= 0.32794E-02
rms(prec ) = 0.45323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
5.7736 2.8793 2.3033 1.8925 1.1431 1.1431 0.9990 0.9159 0.7274 0.7274
0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.50095078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46949976
PAW double counting = 5768.33786129 -5706.92759772
entropy T*S EENTRO = 0.02492841
eigenvalues EBANDS = -559.81686543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33565481 eV
energy without entropy = -90.36058321 energy(sigma->0) = -90.34396428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5645314E-03 (-0.9866350E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0546584 magnetization
Broyden mixing:
rms(total) = 0.15284E-02 rms(broyden)= 0.15274E-02
rms(prec ) = 0.22626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
6.4027 3.0611 2.4221 1.8240 1.8240 1.0215 1.0215 1.1369 1.1369 0.9206
0.9206 0.7300 0.7300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.55292654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46995787
PAW double counting = 5770.47968613 -5709.06925343
entropy T*S EENTRO = 0.02495797
eigenvalues EBANDS = -559.76611101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33621934 eV
energy without entropy = -90.36117730 energy(sigma->0) = -90.34453866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4382680E-03 (-0.1231225E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0541672 magnetization
Broyden mixing:
rms(total) = 0.13627E-02 rms(broyden)= 0.13611E-02
rms(prec ) = 0.17389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
6.8353 3.4407 2.5642 2.1072 1.5066 0.9992 0.9992 1.1207 1.1207 0.9784
0.9187 0.9187 0.7295 0.7295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.58505998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47212821
PAW double counting = 5772.27717478 -5710.86719846
entropy T*S EENTRO = 0.02493672
eigenvalues EBANDS = -559.73610855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33665761 eV
energy without entropy = -90.36159433 energy(sigma->0) = -90.34496985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9079698E-04 (-0.1034186E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0542289 magnetization
Broyden mixing:
rms(total) = 0.10322E-02 rms(broyden)= 0.10322E-02
rms(prec ) = 0.13212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
7.1642 3.8630 2.5286 2.2518 1.2006 1.2006 1.1096 1.1096 1.2379 1.1019
1.1019 0.7300 0.7300 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.57001554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47095872
PAW double counting = 5771.97010706 -5710.55986897
entropy T*S EENTRO = 0.02494483
eigenvalues EBANDS = -559.75034418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33674840 eV
energy without entropy = -90.36169324 energy(sigma->0) = -90.34506335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.6079599E-04 (-0.1883718E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0543999 magnetization
Broyden mixing:
rms(total) = 0.26559E-03 rms(broyden)= 0.26414E-03
rms(prec ) = 0.39591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
7.5362 4.2977 2.5480 2.5480 1.7671 1.1659 1.1659 1.1843 1.1843 1.1412
0.9449 0.9449 0.7299 0.7299 0.9282 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.55425157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46996348
PAW double counting = 5771.26439797 -5709.85406779
entropy T*S EENTRO = 0.02494156
eigenvalues EBANDS = -559.76526253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33680920 eV
energy without entropy = -90.36175076 energy(sigma->0) = -90.34512305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5277038E-04 (-0.7184659E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0543432 magnetization
Broyden mixing:
rms(total) = 0.20408E-03 rms(broyden)= 0.20391E-03
rms(prec ) = 0.26971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
7.7389 4.5708 2.7810 2.4363 1.9093 1.1512 1.1512 1.4169 1.1157 1.1157
0.9851 0.9851 0.7301 0.7301 0.9123 0.9123 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.55604712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47044236
PAW double counting = 5771.17129950 -5709.76123723
entropy T*S EENTRO = 0.02493805
eigenvalues EBANDS = -559.76372720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33686197 eV
energy without entropy = -90.36180002 energy(sigma->0) = -90.34517465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7590565E-05 (-0.1584057E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0543432 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.44231848
-Hartree energ DENC = -2853.55521899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47042104
PAW double counting = 5771.15223543 -5709.74214598
entropy T*S EENTRO = 0.02493960
eigenvalues EBANDS = -559.76457033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33686956 eV
energy without entropy = -90.36180916 energy(sigma->0) = -90.34518276
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6343 2 -79.5953 3 -79.6195 4 -79.5629 5 -93.0646
6 -93.0453 7 -92.9395 8 -92.6554 9 -39.5616 10 -39.5610
11 -39.6113 12 -39.5987 13 -39.5184 14 -39.4518 15 -39.6358
16 -39.5825 17 -39.6066 18 -43.9790
E-fermi : -5.6846 XC(G=0): -2.6712 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1859 2.00000
2 -23.9349 2.00000
3 -23.5961 2.00000
4 -23.2860 2.00000
5 -14.1248 2.00000
6 -13.4154 2.00000
7 -12.4788 2.00000
8 -11.4901 2.00000
9 -10.4299 2.00000
10 -9.8569 2.00000
11 -9.4045 2.00000
12 -9.2869 2.00000
13 -8.7777 2.00000
14 -8.6042 2.00000
15 -8.4621 2.00000
16 -8.0319 2.00000
17 -7.8411 2.00000
18 -7.3587 2.00000
19 -7.2000 2.00000
20 -7.1136 2.00000
21 -6.7012 2.00000
22 -6.3917 2.00001
23 -6.1841 2.00234
24 -5.8799 2.04499
25 -5.8336 1.94900
26 -0.0942 0.00000
27 0.1561 0.00000
28 0.4825 0.00000
29 0.6525 0.00000
30 0.9790 0.00000
31 1.1900 0.00000
32 1.3972 0.00000
33 1.5050 0.00000
34 1.6101 0.00000
35 1.7380 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9354 2.00000
3 -23.5966 2.00000
4 -23.2865 2.00000
5 -14.1250 2.00000
6 -13.4158 2.00000
7 -12.4790 2.00000
8 -11.4910 2.00000
9 -10.4283 2.00000
10 -9.8581 2.00000
11 -9.4041 2.00000
12 -9.2905 2.00000
13 -8.7776 2.00000
14 -8.6020 2.00000
15 -8.4630 2.00000
16 -8.0333 2.00000
17 -7.8421 2.00000
18 -7.3585 2.00000
19 -7.1998 2.00000
20 -7.1153 2.00000
21 -6.7032 2.00000
22 -6.3937 2.00001
23 -6.1845 2.00232
24 -5.8767 2.04109
25 -5.8397 1.96697
26 0.1035 0.00000
27 0.2092 0.00000
28 0.4593 0.00000
29 0.5746 0.00000
30 0.9358 0.00000
31 1.0184 0.00000
32 1.3921 0.00000
33 1.4503 0.00000
34 1.6116 0.00000
35 1.6434 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9353 2.00000
3 -23.5966 2.00000
4 -23.2867 2.00000
5 -14.1246 2.00000
6 -13.4158 2.00000
7 -12.4804 2.00000
8 -11.4906 2.00000
9 -10.4252 2.00000
10 -9.8593 2.00000
11 -9.4110 2.00000
12 -9.2871 2.00000
13 -8.7769 2.00000
14 -8.5983 2.00000
15 -8.4639 2.00000
16 -8.0338 2.00000
17 -7.8460 2.00000
18 -7.3560 2.00000
19 -7.2040 2.00000
20 -7.1127 2.00000
21 -6.7017 2.00000
22 -6.3913 2.00001
23 -6.1869 2.00220
24 -5.8804 2.04555
25 -5.8312 1.94152
26 -0.0217 0.00000
27 0.2452 0.00000
28 0.5024 0.00000
29 0.6857 0.00000
30 0.8383 0.00000
31 1.0258 0.00000
32 1.1685 0.00000
33 1.5453 0.00000
34 1.6872 0.00000
35 1.7582 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9353 2.00000
3 -23.5965 2.00000
4 -23.2865 2.00000
5 -14.1250 2.00000
6 -13.4157 2.00000
7 -12.4791 2.00000
8 -11.4907 2.00000
9 -10.4299 2.00000
10 -9.8574 2.00000
11 -9.4049 2.00000
12 -9.2875 2.00000
13 -8.7780 2.00000
14 -8.6045 2.00000
15 -8.4627 2.00000
16 -8.0330 2.00000
17 -7.8417 2.00000
18 -7.3593 2.00000
19 -7.2002 2.00000
20 -7.1148 2.00000
21 -6.7019 2.00000
22 -6.3922 2.00001
23 -6.1851 2.00229
24 -5.8797 2.04476
25 -5.8353 1.95424
26 -0.0456 0.00000
27 0.1838 0.00000
28 0.5686 0.00000
29 0.6869 0.00000
30 0.7272 0.00000
31 1.2177 0.00000
32 1.3593 0.00000
33 1.4688 0.00000
34 1.6246 0.00000
35 1.6723 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9353 2.00000
3 -23.5966 2.00000
4 -23.2867 2.00000
5 -14.1246 2.00000
6 -13.4159 2.00000
7 -12.4802 2.00000
8 -11.4910 2.00000
9 -10.4232 2.00000
10 -9.8599 2.00000
11 -9.4102 2.00000
12 -9.2903 2.00000
13 -8.7764 2.00000
14 -8.5956 2.00000
15 -8.4642 2.00000
16 -8.0347 2.00000
17 -7.8463 2.00000
18 -7.3550 2.00000
19 -7.2032 2.00000
20 -7.1138 2.00000
21 -6.7026 2.00000
22 -6.3928 2.00001
23 -6.1868 2.00221
24 -5.8765 2.04075
25 -5.8363 1.95719
26 0.1690 0.00000
27 0.2942 0.00000
28 0.5137 0.00000
29 0.5900 0.00000
30 0.8431 0.00000
31 1.0001 0.00000
32 1.2242 0.00000
33 1.3658 0.00000
34 1.4579 0.00000
35 1.6897 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1863 2.00000
2 -23.9352 2.00000
3 -23.5966 2.00000
4 -23.2866 2.00000
5 -14.1246 2.00000
6 -13.4157 2.00000
7 -12.4805 2.00000
8 -11.4907 2.00000
9 -10.4249 2.00000
10 -9.8596 2.00000
11 -9.4108 2.00000
12 -9.2872 2.00000
13 -8.7766 2.00000
14 -8.5981 2.00000
15 -8.4640 2.00000
16 -8.0343 2.00000
17 -7.8459 2.00000
18 -7.3558 2.00000
19 -7.2035 2.00000
20 -7.1131 2.00000
21 -6.7015 2.00000
22 -6.3910 2.00001
23 -6.1876 2.00217
24 -5.8793 2.04434
25 -5.8320 1.94422
26 -0.0039 0.00000
27 0.3097 0.00000
28 0.5120 0.00000
29 0.6890 0.00000
30 0.8654 0.00000
31 0.9486 0.00000
32 1.2990 0.00000
33 1.4256 0.00000
34 1.5486 0.00000
35 1.6308 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9354 2.00000
3 -23.5966 2.00000
4 -23.2865 2.00000
5 -14.1250 2.00000
6 -13.4157 2.00000
7 -12.4791 2.00000
8 -11.4910 2.00000
9 -10.4279 2.00000
10 -9.8582 2.00000
11 -9.4042 2.00000
12 -9.2908 2.00000
13 -8.7773 2.00000
14 -8.6019 2.00000
15 -8.4630 2.00000
16 -8.0338 2.00000
17 -7.8419 2.00000
18 -7.3582 2.00000
19 -7.1992 2.00000
20 -7.1156 2.00000
21 -6.7030 2.00000
22 -6.3935 2.00001
23 -6.1850 2.00230
24 -5.8755 2.03939
25 -5.8409 1.97039
26 0.0966 0.00000
27 0.2402 0.00000
28 0.5617 0.00000
29 0.6767 0.00000
30 0.9168 0.00000
31 0.9873 0.00000
32 1.2362 0.00000
33 1.3399 0.00000
34 1.5562 0.00000
35 1.6485 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1859 2.00000
2 -23.9350 2.00000
3 -23.5962 2.00000
4 -23.2862 2.00000
5 -14.1245 2.00000
6 -13.4157 2.00000
7 -12.4800 2.00000
8 -11.4906 2.00000
9 -10.4227 2.00000
10 -9.8599 2.00000
11 -9.4099 2.00000
12 -9.2901 2.00000
13 -8.7756 2.00000
14 -8.5952 2.00000
15 -8.4639 2.00000
16 -8.0349 2.00000
17 -7.8459 2.00000
18 -7.3542 2.00000
19 -7.2021 2.00000
20 -7.1134 2.00000
21 -6.7018 2.00000
22 -6.3919 2.00001
23 -6.1870 2.00220
24 -5.8747 2.03842
25 -5.8369 1.95911
26 0.1518 0.00000
27 0.3426 0.00000
28 0.5798 0.00000
29 0.6019 0.00000
30 0.9088 0.00000
31 1.0583 0.00000
32 1.1243 0.00000
33 1.3273 0.00000
34 1.5226 0.00000
35 1.6032 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.027 -0.016 0.004 0.034 0.021 -0.005
-16.754 20.558 0.034 0.021 -0.005 -0.044 -0.026 0.007
-0.027 0.034 -10.238 0.020 -0.054 12.645 -0.027 0.072
-0.016 0.021 0.020 -10.232 0.058 -0.027 12.636 -0.077
0.004 -0.005 -0.054 0.058 -10.335 0.072 -0.077 12.774
0.034 -0.044 12.645 -0.027 0.072 -15.535 0.036 -0.096
0.021 -0.026 -0.027 12.636 -0.077 0.036 -15.524 0.104
-0.005 0.007 0.072 -0.077 12.774 -0.096 0.104 -15.709
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.095 0.057 -0.015 0.038 0.023 -0.006
0.583 0.140 0.088 0.053 -0.014 0.017 0.010 -0.003
0.095 0.088 2.282 -0.044 0.111 0.286 -0.028 0.074
0.057 0.053 -0.044 2.284 -0.115 -0.028 0.280 -0.079
-0.015 -0.014 0.111 -0.115 2.479 0.074 -0.079 0.418
0.038 0.017 0.286 -0.028 0.074 0.040 -0.008 0.021
0.023 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 297.27995 976.58467 -393.42432 -58.22090 -145.65344 -540.58928
Hartree 1037.63445 1374.34267 441.57851 -28.44697 -97.66073 -390.14373
E(xc) -204.42989 -203.41942 -204.55620 -0.12808 -0.13944 -0.31380
Local -1923.99341 -2892.31197 -642.99882 76.15299 237.80856 919.25147
n-local 16.06303 15.67219 16.30331 -0.59262 0.16414 0.39193
augment 7.96555 6.02308 8.14646 0.71728 0.22982 0.36641
Kinetic 759.10650 712.93550 764.40128 10.33903 5.38598 10.93021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8407740 -2.6402149 -3.0167213 -0.1792699 0.1348910 -0.1067857
in kB -4.5514237 -4.2300924 -4.8333225 -0.2872222 0.2161193 -0.1710896
external PRESSURE = -4.5382795 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.461E+02 0.156E+03 0.595E+02 0.478E+02 -.167E+03 -.662E+02 -.177E+01 0.110E+02 0.675E+01 -.223E-03 -.972E-03 -.103E-05
-.486E+02 -.655E+02 0.632E+02 0.352E+02 0.650E+02 -.621E+02 0.134E+02 0.564E+00 -.114E+01 0.316E-04 -.200E-05 0.290E-04
0.658E+02 0.823E+02 -.159E+03 -.654E+02 -.900E+02 0.175E+03 -.360E+00 0.763E+01 -.154E+02 -.223E-03 -.189E-05 0.442E-03
0.741E+02 -.110E+03 0.928E+02 -.554E+02 0.893E+02 -.119E+03 -.187E+02 0.208E+02 0.260E+02 0.462E-03 -.643E-03 0.425E-03
0.820E+02 0.154E+03 0.785E+01 -.842E+02 -.157E+03 -.816E+01 0.224E+01 0.273E+01 0.268E+00 0.400E-03 0.126E-03 0.938E-04
-.155E+03 0.700E+02 0.408E+02 0.159E+03 -.710E+02 -.412E+02 -.380E+01 0.106E+01 0.389E+00 -.241E-03 -.120E-02 0.215E-03
0.631E+02 -.746E+02 -.152E+03 -.640E+02 0.767E+02 0.155E+03 0.907E+00 -.208E+01 -.255E+01 0.248E-04 -.340E-03 0.760E-05
-.476E+02 -.142E+03 0.459E+02 0.482E+02 0.145E+03 -.465E+02 -.443E+00 -.370E+01 0.576E+00 0.120E-04 0.960E-03 -.827E-04
0.191E+01 0.447E+02 -.247E+02 -.153E+01 -.473E+02 0.264E+02 -.381E+00 0.262E+01 -.170E+01 0.213E-04 -.797E-04 0.360E-04
0.386E+02 0.214E+02 0.315E+02 -.408E+02 -.217E+02 -.336E+02 0.226E+01 0.315E+00 0.215E+01 0.457E-05 -.313E-04 -.299E-05
-.267E+02 0.226E+02 0.416E+02 0.278E+02 -.239E+02 -.444E+02 -.105E+01 0.123E+01 0.276E+01 0.453E-04 -.188E-03 -.775E-04
-.421E+02 0.103E+02 -.277E+02 0.443E+02 -.105E+02 0.301E+02 -.217E+01 0.189E+00 -.232E+01 0.893E-04 -.885E-04 0.745E-04
0.414E+02 -.709E+01 -.309E+02 -.443E+02 0.714E+01 0.322E+02 0.284E+01 -.622E-01 -.136E+01 0.181E-04 -.462E-04 0.663E-05
-.201E+02 -.242E+02 -.418E+02 0.223E+02 0.255E+02 0.437E+02 -.217E+01 -.123E+01 -.194E+01 -.265E-04 0.163E-04 -.730E-05
0.172E+02 -.343E+02 0.229E+01 -.199E+02 0.359E+02 -.148E+01 0.267E+01 -.153E+01 -.780E+00 -.398E-04 0.186E-03 0.331E-04
-.129E+02 -.180E+02 0.400E+02 0.135E+02 0.185E+02 -.430E+02 -.667E+00 -.490E+00 0.298E+01 0.213E-04 0.154E-03 -.903E-04
-.320E+02 -.247E+02 -.152E+02 0.343E+02 0.257E+02 0.170E+02 -.234E+01 -.103E+01 -.171E+01 -.110E-04 0.103E-03 0.101E-04
0.530E+02 -.919E+02 0.127E+02 -.569E+02 0.992E+02 -.135E+02 0.387E+01 -.733E+01 0.785E+00 0.854E-04 -.487E-04 0.769E-04
-----------------------------------------------------------------------------------------------
0.576E+01 -.307E+02 -.138E+02 -.142E-13 -.568E-13 0.373E-13 -.574E+01 0.307E+02 0.138E+02 0.450E-03 -.210E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66958 2.61432 4.90884 -0.040926 -0.046008 0.021708
5.57281 5.04656 4.27039 0.022644 0.074749 -0.037266
2.84114 3.48666 6.72893 0.005954 0.012243 0.019286
2.39201 5.80242 5.53115 -0.020418 -0.055866 0.118949
3.25894 2.30286 5.68004 -0.003607 -0.111723 -0.036428
5.98646 3.48162 4.47183 -0.145433 0.021534 0.035594
2.41119 5.04125 7.00508 0.021253 0.018001 -0.020430
5.80390 6.65436 4.01177 0.100651 -0.087014 -0.060595
3.43650 1.05722 6.48217 -0.006038 0.055144 -0.058015
2.18171 2.14626 4.65811 0.068183 -0.000827 0.016456
6.48184 2.91349 3.19370 0.039223 -0.005926 -0.062539
7.00194 3.39175 5.55111 0.090264 -0.030734 0.062008
1.06581 5.07950 7.64296 -0.046664 -0.004729 -0.004771
3.42901 5.62900 7.91782 0.031512 0.044671 -0.002823
4.56486 7.38309 4.37214 -0.080457 0.067186 0.025785
6.12726 6.89015 2.57310 -0.011467 -0.002370 -0.006078
6.94165 7.15071 4.84156 0.007929 -0.001008 0.031843
1.93428 6.65399 5.46987 -0.032604 0.052677 -0.042685
-----------------------------------------------------------------------------------
total drift: 0.025872 0.000338 -0.003808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3368695616 eV
energy without entropy= -90.3618091644 energy(sigma->0) = -90.34518276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.230 2.985 0.004 4.219
3 1.234 2.983 0.005 4.221
4 1.245 2.946 0.011 4.202
5 0.669 0.954 0.312 1.935
6 0.669 0.961 0.316 1.947
7 0.674 0.962 0.302 1.937
8 0.686 0.980 0.205 1.871
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.648
User time (sec): 160.716
System time (sec): 0.932
Elapsed time (sec): 161.838
Maximum memory used (kb): 889004.
Average memory used (kb): N/A
Minor page faults: 183209
Major page faults: 0
Voluntary context switches: 3449